Modeling & Simulation at the Nanoscale

Quantum Chemical Molecular Dynamics Study of Oxidation Process on Fe-Cr Alloy Surfaces in High Temperature Water

Suzuki K., Miura H., Tohoku University, JP

Environmentally assisted cracking (EAC) has become the critical issue that dominates the lifetime of various metallic materials such as stainless steels used under harsh operating conditions. In the EAC process, chemical reaction of the metal [...]

Controlling Oxidation Reaction on Platinum by Spin Manipulation

Sison Escaño M.C., Nguyen T.Q., Nakanishi H., Kasai H., Osaka University, JP

Oxidation of metal surface is of outstanding practical importance in microelectronics, energy conversion systems and environmental devices. As an oxidation catalyst, platinum (Pt) is widely used in chemical and automotive industries. Thus far, the dissociative [...]

Rapid oxidation and self-heating model of aluminum spherical nanoparticles

Zyskin M., Martirosyan K.S., University of Texas at Brownsville, US

Nanostructured highly-exothermic reactive mixtures, referred to as Nanoenergetic Materials (NM) or Metastable Intermolecular Composites (MIC), may release energy much faster than conventional energetic materials. The size reduction of reactant powders such as aluminum from micro- [...]

Structural conformations of ATP/Mg:ATP and Mg2+ coordinating dynamics in motor proteins

Bojovschi A., Liu M.S., Sadus R.J., Swinburne University of Technology, AU

ATP-powered motor proteins are driven by ATP hydrolysis. The conformational dynamics of ATP is functionally crucial for the steady operation of motor proteins. In this paper, we present conformational diversity of the ATP/Mg:ATP and coordinating [...]

Nanotribology and Lubrication at Nanoscale: Molecular Dynamics Simulation Studies

Jabbarzadeh A., The University of Sydney, AU

Increasing technological advances to make devices and processes at the nanoscale, have made it necessary to effectively minimize the friction and adhesion of moving mechanical assemblies, such as those in micro- or nano-electromechanical (MEMS/NEMS) devices. [...]

Dynamic Crack Propagation in a Bi-Metallic Nanolayer

Mohan R., North Carolina A&T State University, US

This paper focuses on the computational modeling of the dynamic crack propagation in a bi-metallic nanolayer. In particular, this paper focuses on the dynamic crack propagation in Nickel and Nickel-Aluminum bimetal nanolayer under tensile and [...]

Static and Dynamic Properties of the Electrical Double Layer Near Amorphous Silica: Relevance for Device Design

Shi B., Shin Y.K., Zhang H., Hassanali A., Shin Y.K., Knight C., Singer S.J., Ohio State University, US

Amorphous silica (“glass”) is commonly used to fabricate micro- and nano-fluidic devices. Using an atomistic model, we have studied the static and dynamic properties of the electrical double layer near the water/amorphous silica interface. The [...]

Temperature-Controlled Molecular Dynamics Study on Velocity-Dependent Threshold Behavior of Nano-Friction

Hayashi K., Mori T., Taniguchi R., Nakamura K., Kanazawa Institute of Technology, JP

Laws of dynamic nano-friction (i.e., continuous wearless friction) were searched for under steady spatial distributions of the local quasi-temperature, by molecular dynamics (MD) simulations. The temperature control of the non-conservative model was carried out by [...]

Molecular Dynamics Simulation of Sensor-Enabled Geosynthetics

Hatami K., Yazdani H., Hawa T., Grady B.P., University of Oklahoma, US

Molecular Dynamics (MD) simulations are used to examine selected mechanical and electrical properties of Sensor-Enabled Geosynthetics (SEG) samples. Dreiding force field is adopted for the simulations which are carried out in the LAMMPS© environment. The [...]

Electron pairing instabilities and magnetic properties in nanoclusters and nanomaterials

Kocharian A.N., Fernando G.W., Fung K., Palandage K., California State University Los Angeles, US

Studies of assembled clusters, nanoparticles and optical lattices in various topologies provide intriguing insights into several many body problems in condensed matter physics1. A new, emerging guiding principle for the search of new materials can [...]

Rendering techniques for molecular visualization on mobile devices

Larson B.J., Sunset Lake Software LLC, US

The processing power and graphics capabilities of mobile devices have grown at such a rate that tasks which once required a desktop workstation can now be performed on a handheld computer. One area enabled by [...]

Bionanobots for drug delivery

Aurelio C. Pacheco M., PUC/RIO, BR

This paper describes simulations of dendrimers of generation 4, for the transport of drugs to combat tuberculosis. One of the main causes of death in patients who have HIV. We used molecular modeling of large [...]

Modeling of gas dynamic behaviour of CCSO in nanostructured media

Markov A.A., Filimonov I.A., Martirosyan K.S., University of Texas at Brownsville, US

Recently a novel, simple and energy efficient synthesis of nanoparticles of complex oxides referred to as Carbon Combustion Synthesis of Oxides, (CCSO) was developed. In CCSO the exothermic oxidation of nanoscale carbon generates a thermal [...]

The Structure of Agglomerates consisting of Polydisperse Particles

Eggersdorfer M.L., Pratsinis S.E., ETH Zürich, CH

Agglomeration is encountered in many natural or industrial processes, like growth of aerosol particles in the atmosphere, material synthesis by aerosol processes or even colloidal particles. These particles collide by different mechanisms and stick together [...]

Electronic Structure and Band Gap Engineering of ZnO-based Semiconductor Alloy Films

Liu P-L, Shao P-T, National Chung Hsing University, TW

We conduct first-principles total-energy density functional calculations to study the band structures and atomic structures in ZnO and Zn0.5M0.5O alloys using the planewave projector augmented-wave (PAW) method with the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional. We find [...]

Modeling & Simulation at the Nanoscale

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